[3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate

C17H35N3O3 — CID 170253704

IUPAC[3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate
SMILESCC(CCC(=O)OCCC(CCC(=O)N(C)C)N(C)C)N(C)C
InChIInChI=1S/C17H35N3O3/c1-14(18(2)3)8-11-17(22)23-13-12-15(19(4)5)9-10-16(21)20(6)7/h14-15H,8-13H2,1-7H3
InChIKeyDKNVXRZTVMFTMF-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.45
Rot. Bonds11

About [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate

[3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate (PubChem CID 170253704) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate.

Molecular Properties

Compound Name[3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate
PubChem CID170253704
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Name[3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate
SMILESCC(CCC(=O)OCCC(CCC(=O)N(C)C)N(C)C)N(C)C
InChIInChI=1S/C17H35N3O3/c1-14(18(2)3)8-11-17(22)23-13-12-15(19(4)5)9-10-16(21)20(6)7/h14-15H,8-13H2,1-7H3
InChIKeyDKNVXRZTVMFTMF-UHFFFAOYSA-N
XLogP1.45
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate?
The IUPAC name of [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate (CID 170253704) is [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate.
What is the SMILES notation for [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate?
The canonical SMILES for [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate is CC(CCC(=O)OCCC(CCC(=O)N(C)C)N(C)C)N(C)C.
What is the InChIKey of [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate?
The InChIKey is DKNVXRZTVMFTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-14(18(2)3)8-11-17(22)23-13-12-15(19(4)5)9-10-16(21)20(6)7/h14-15H,8-13H2,1-7H3.
What are the key properties of [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate?
[3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate has a molecular weight of 329.49 g/mol, XLogP of 1.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(dimethylamino)-6-oxohexyl] 4-(dimethylamino)pentanoate is sourced from PubChem (CID 170253704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).